Quick Hacks #2

Today we discuss how to combine several .sdf files in a single file.

Quick Hacks #4: Extracting the .sdf field values into a file.

Good Blogs to Follow

Today I am sharing a collection of blogs related to chemoinformatics that I enjoy reading and find to be very useful resources.

Quick Hacks #1 — Counting structures in SDF or MOL2 files

In the first post of the Quick Hacks…

What’s in JCIM (#1)

Review of some papers from recent JCIM issue: quantum machine learning for drug…

Today on arXiv (#1)

Recent chemoinformatics pre-prints from arXiv: using ensembles of graph neural networks, making transformers geometry-aware, and more!

Today on arXiv (#4)

Recent arXiv preprints: predicting synergistic drug combinations and computer…

Quick Hacks #3

Quick Hacks #3: Counting the number of SMILES strings in a .smi file.

Today on arXiv (#2)

Today on arXiv: a dataset of quantum properties for drug-like molecules, a new optimization method for VAE generation, and more!

Today on arXiv (#3)

Recent pre-prints: optimizing MD simulations with particle swarm optimization…